tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide

C30H16BF12N6- — CID 139167637

IUPACtris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide
SMILESFc1ccc(-c2cc(C(F)(F)F)nn2[BH-](n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C30H16BF12N6/c32-19-7-1-16(2-8-19)22-13-25(28(35,36)37)44-47(22)31(48-23(14-26(45-48)29(38,39)40)17-3-9-20(33)10-4-17)49-24(15-27(46-49)30(41,42)43)18-5-11-21(34)12-6-18/h1-15,31H/q-1
InChIKeySJDXWBVAIOEHSC-UHFFFAOYSA-N
MW699.29 g/mol
LogP8.41
Rot. Bonds6

About tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide

tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide (PubChem CID 139167637) has the molecular formula C30H16BF12N6- and a molecular weight of 699.29 g/mol. Its IUPAC name is tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide.

Molecular Properties

Compound Nametris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide
PubChem CID139167637
Molecular FormulaC30H16BF12N6-
Molecular Weight699.29 g/mol
Exact Mass699.13
IUPAC Nametris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide
SMILESFc1ccc(-c2cc(C(F)(F)F)nn2[BH-](n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C30H16BF12N6/c32-19-7-1-16(2-8-19)22-13-25(28(35,36)37)44-47(22)31(48-23(14-26(45-48)29(38,39)40)17-3-9-20(33)10-4-17)49-24(15-27(46-49)30(41,42)43)18-5-11-21(34)12-6-18/h1-15,31H/q-1
InChIKeySJDXWBVAIOEHSC-UHFFFAOYSA-N
XLogP8.41
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.29
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Silver;toluene;tris[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide
CID 15421219
Silver;ethynylbenzene;tris[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide
CID 134901373
[3-(CF3),5-(Ph)PzCu]3
CID 139118754
{[3-CF3,5-tBuPz]Ag}3-tol
CID 139129026
Copper(1+);ethene;tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide
CID 139167636
Tris(3,5-bis[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-ide);tris(gold(1+))
CID 168349906
tris(5-methyl-3-phenyl-1H-pyrazol-4-yl)borane
CID 57030268
Tris(3-phenyl-5-methylpyrazolyl)borate
CID 67699865
Tris(3,5-diphenylpyrazol-1-yl)borane
CID 91278876
5-[1,1,2,2,3,3,4,4-octafluoro-4-(3-phenyl-1H-pyrazol-5-yl)butyl]-3-phenyl-1H-pyrazole
CID 4324453
CID 147724003
CID 147724003
1-Bis(3-cyano-5,6-difluoroindazol-1-yl)boranyl-5,6-difluoroindazole-3-carbonitrile
CID 173844365

Frequently Asked Questions

What is the IUPAC name of tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide?
The IUPAC name of tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide (CID 139167637) is tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide.
What is the SMILES notation for tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide?
The canonical SMILES for tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide is Fc1ccc(-c2cc(C(F)(F)F)nn2[BH-](n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1.
What is the InChIKey of tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide?
The InChIKey is SJDXWBVAIOEHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16BF12N6/c32-19-7-1-16(2-8-19)22-13-25(28(35,36)37)44-47(22)31(48-23(14-26(45-48)29(38,39)40)17-3-9-20(33)10-4-17)49-24(15-27(46-49)30(41,42)43)18-5-11-21(34)12-6-18/h1-15,31H/q-1.
What are the key properties of tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide?
tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide has a molecular weight of 699.29 g/mol, XLogP of 8.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide is sourced from PubChem (CID 139167637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).